3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea

C18H25FN4O2 — CID 99697760

IUPAC3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea
SMILESCc1cnn(-c2ccc([C@H](C)NC(=O)N(C)CC[C@H](C)O)cc2F)c1
InChIInChI=1S/C18H25FN4O2/c1-12-10-20-23(11-12)17-6-5-15(9-16(17)19)14(3)21-18(25)22(4)8-7-13(2)24/h5-6,9-11,13-14,24H,7-8H2,1-4H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyCGAOOPYKSCTLRK-KBPBESRZSA-N
MW348.42 g/mol
LogP2.79
Rot. Bonds6

About 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea

3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea (PubChem CID 99697760) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea.

Molecular Properties

Compound Name3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea
PubChem CID99697760
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea
SMILESCc1cnn(-c2ccc([C@H](C)NC(=O)N(C)CC[C@H](C)O)cc2F)c1
InChIInChI=1S/C18H25FN4O2/c1-12-10-20-23(11-12)17-6-5-15(9-16(17)19)14(3)21-18(25)22(4)8-7-13(2)24/h5-6,9-11,13-14,24H,7-8H2,1-4H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyCGAOOPYKSCTLRK-KBPBESRZSA-N
XLogP2.79
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea?
The IUPAC name of 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea (CID 99697760) is 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea.
What is the SMILES notation for 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea?
The canonical SMILES for 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea is Cc1cnn(-c2ccc([C@H](C)NC(=O)N(C)CC[C@H](C)O)cc2F)c1.
What is the InChIKey of 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea?
The InChIKey is CGAOOPYKSCTLRK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-12-10-20-23(11-12)17-6-5-15(9-16(17)19)14(3)21-18(25)22(4)8-7-13(2)24/h5-6,9-11,13-14,24H,7-8H2,1-4H3,(H,21,25)/t13-,14-/m0/s1.
What are the key properties of 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea?
3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea has a molecular weight of 348.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethyl]-1-[(3S)-3-hydroxybutyl]-1-methylurea is sourced from PubChem (CID 99697760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).